First-principles GGA+U Study on Structural and Electronic Properties in LiMn0.5Ni0.5O2, LiMn0.5Co0.5O2 and LiCo0.5Ni0.5O2

The structural and electronic properties of lithium mixed transition metal oxides LiMn0.5Ni0.5O2, LiMn0.5Co0.5O2 and LiCo0.5Ni0.5O2 are studied by using first-principles calculations based on the density functional theory. Results show that the rhombohedral structure with R 3 m space group is the mo...

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Главные авторы:	B. Liu, B. Xu, M.S. Wu, C.Y. Ouyang
Формат:	Artigo
Язык:	Inglês
Опубликовано:	Elsevier 2016-01-01
Серии:	International Journal of Electrochemical Science
Предметы:	First-principles Jahn-Teller effect Electronic structure Cathode material
Online-ссылка:	http://www.sciencedirect.com/science/article/pii/S145239812315855X
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